1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate

C8H12F3NO3 — CID 10987972

IUPAC1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate
SMILESCC(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-5(8)6-3-2-4-7-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyHQZHGHSSNKMMPO-RGMNGODLSA-N
MW227.18 g/mol
LogP-1.40
Rot. Bonds1

About 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate

1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate (PubChem CID 10987972) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate
PubChem CID10987972
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Name1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate
SMILESCC(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C6H11NO.C2HF3O2/c1-5(8)6-3-2-4-7-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1
InChIKeyHQZHGHSSNKMMPO-RGMNGODLSA-N
XLogP-1.40
TPSA73.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate?
The IUPAC name of 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate (CID 10987972) is 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate?
The canonical SMILES for 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate is CC(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate?
The InChIKey is HQZHGHSSNKMMPO-RGMNGODLSA-N. The full InChI is InChI=1S/C6H11NO.C2HF3O2/c1-5(8)6-3-2-4-7-6;3-2(4,5)1(6)7/h6-7H,2-4H2,1H3;(H,6,7)/t6-;/m0./s1.
What are the key properties of 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate?
1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate has a molecular weight of 227.18 g/mol, XLogP of -1.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-pyrrolidin-1-ium-2-yl]ethanone;2,2,2-trifluoroacetate is sourced from PubChem (CID 10987972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).